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Information card for entry 2237949
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| Coordinates | 2237949.cif |
|---|---|
| Structure factors | 2237949.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(3-aminopyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)diaquanickel(II) dihydrate |
|---|---|
| Formula | C10 H16 N6 Ni O8 |
| Calculated formula | C10 H16 N6 Ni O8 |
| SMILES | C1(=O)O[Ni]2([n]3c1c(ncc3)N)([n]1c(C(=O)O2)c(ncc1)N)([OH2])[OH2].O.O |
| Title of publication | Bis(3-aminopyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)diaquanickel(II) dihydrate |
| Authors of publication | Bouchene, Rafika; Khadri, Amina; Bouacida, Sofiane; Berrah, Fadila; Merazig, Hocine |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | m309 - m310 |
| a | 9.7939 ± 0.0015 Å |
| b | 5.1123 ± 0.0009 Å |
| c | 16.776 ± 0.003 Å |
| α | 90° |
| β | 115.838 ± 0.011° |
| γ | 90° |
| Cell volume | 756 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.0275 |
| Weighted residual factors for significantly intense reflections | 0.0681 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/79. |
2237949.cif 2237949.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237949.cif 2237949.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237949.cif 2237949.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237949.cif 2237949.hkl |
| 86637 | 2013-07-11 | cif/ Adding structures of 2237949 via cif-deposit CGI script. |
2237949.cif |
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Users of the data should acknowledge the original authors of the
structural data.